1-(benzenesulfonyl)-4-(2-pyrrolidin-1-ylethoxy)indole

C20H22N2O3S — CID 22019393

IUPAC1-(benzenesulfonyl)-4-(2-pyrrolidin-1-ylethoxy)indole
SMILESO=S(=O)(c1ccccc1)n1ccc2c(OCCN3CCCC3)cccc21
InChIInChI=1S/C20H22N2O3S/c23-26(24,17-7-2-1-3-8-17)22-14-11-18-19(22)9-6-10-20(18)25-16-15-21-12-4-5-13-21/h1-3,6-11,14H,4-5,12-13,15-16H2
InChIKeyPJCJBLKNRMXCEV-UHFFFAOYSA-N
MW370.47 g/mol
LogP3.35
Rot. Bonds6

About 1-(benzenesulfonyl)-4-(2-pyrrolidin-1-ylethoxy)indole

1-(benzenesulfonyl)-4-(2-pyrrolidin-1-ylethoxy)indole (PubChem CID 22019393) has the molecular formula C20H22N2O3S and a molecular weight of 370.47 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-4-(2-pyrrolidin-1-ylethoxy)indole.

Molecular Properties

Compound Name1-(benzenesulfonyl)-4-(2-pyrrolidin-1-ylethoxy)indole
PubChem CID22019393
Molecular FormulaC20H22N2O3S
Molecular Weight370.47 g/mol
Exact Mass370.14
IUPAC Name1-(benzenesulfonyl)-4-(2-pyrrolidin-1-ylethoxy)indole
SMILESO=S(=O)(c1ccccc1)n1ccc2c(OCCN3CCCC3)cccc21
InChIInChI=1S/C20H22N2O3S/c23-26(24,17-7-2-1-3-8-17)22-14-11-18-19(22)9-6-10-20(18)25-16-15-21-12-4-5-13-21/h1-3,6-11,14H,4-5,12-13,15-16H2
InChIKeyPJCJBLKNRMXCEV-UHFFFAOYSA-N
XLogP3.35
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.47
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-4-(2-pyrrolidin-1-ylethoxy)indole?
The IUPAC name of 1-(benzenesulfonyl)-4-(2-pyrrolidin-1-ylethoxy)indole (CID 22019393) is 1-(benzenesulfonyl)-4-(2-pyrrolidin-1-ylethoxy)indole.
What is the SMILES notation for 1-(benzenesulfonyl)-4-(2-pyrrolidin-1-ylethoxy)indole?
The canonical SMILES for 1-(benzenesulfonyl)-4-(2-pyrrolidin-1-ylethoxy)indole is O=S(=O)(c1ccccc1)n1ccc2c(OCCN3CCCC3)cccc21.
What is the InChIKey of 1-(benzenesulfonyl)-4-(2-pyrrolidin-1-ylethoxy)indole?
The InChIKey is PJCJBLKNRMXCEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O3S/c23-26(24,17-7-2-1-3-8-17)22-14-11-18-19(22)9-6-10-20(18)25-16-15-21-12-4-5-13-21/h1-3,6-11,14H,4-5,12-13,15-16H2.
What are the key properties of 1-(benzenesulfonyl)-4-(2-pyrrolidin-1-ylethoxy)indole?
1-(benzenesulfonyl)-4-(2-pyrrolidin-1-ylethoxy)indole has a molecular weight of 370.47 g/mol, XLogP of 3.35, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-4-(2-pyrrolidin-1-ylethoxy)indole is sourced from PubChem (CID 22019393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).